REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1w70_1_C DATA FIRST_RESID 360 DATA SEQUENCE KPQPAVPPRP SAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 360 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 360 K C 0.000 176.600 176.600 -0.000 0.000 0.988 360 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 360 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 361 P HA 0.123 4.543 4.420 -0.000 0.000 0.271 361 P C -0.966 176.334 177.300 -0.000 0.000 1.218 361 P CA -0.426 62.674 63.100 -0.000 0.000 0.780 361 P CB 0.531 32.231 31.700 -0.000 0.000 0.901 362 Q N 1.985 121.785 119.800 -0.000 0.000 2.352 362 Q HA 0.244 4.584 4.340 -0.000 0.000 0.260 362 Q C -1.797 174.203 176.000 -0.000 0.000 0.976 362 Q CA -1.311 54.492 55.803 -0.000 0.000 0.881 362 Q CB -0.205 28.533 28.738 -0.000 0.000 1.235 362 Q HN 0.403 8.673 8.270 -0.000 0.000 0.419 363 P HA 0.099 4.519 4.420 -0.000 0.000 0.273 363 P C -1.204 176.096 177.300 -0.000 0.000 1.250 363 P CA -0.354 62.746 63.100 -0.000 0.000 0.793 363 P CB 0.447 32.147 31.700 -0.000 0.000 1.011 364 A N 0.563 123.383 122.820 -0.000 0.000 2.425 364 A HA 0.307 4.627 4.320 -0.000 0.000 0.242 364 A C -0.147 177.437 177.584 -0.000 0.000 1.077 364 A CA -0.333 51.704 52.037 -0.000 0.000 0.781 364 A CB -0.106 18.894 19.000 -0.000 0.000 1.020 364 A HN 0.351 8.501 8.150 -0.000 0.000 0.494 365 V N 4.318 124.232 119.914 -0.000 0.000 2.432 365 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 365 V C -1.442 174.652 176.094 -0.000 0.000 1.043 365 V CA -0.985 61.315 62.300 -0.000 0.000 0.925 365 V CB 0.688 32.511 31.823 -0.000 0.000 0.985 365 V HN 0.958 9.148 8.190 -0.000 0.000 0.466 366 P HA 0.267 4.687 4.420 -0.000 0.000 0.271 366 P C -2.696 174.604 177.300 -0.000 0.000 1.233 366 P CA -1.198 61.902 63.100 -0.000 0.000 0.789 366 P CB -0.319 31.381 31.700 -0.000 0.000 0.951 367 P HA 0.182 4.602 4.420 -0.000 0.000 0.265 367 P C 0.023 177.323 177.300 -0.000 0.000 1.193 367 P CA 0.170 63.270 63.100 -0.000 0.000 0.765 367 P CB 0.318 32.018 31.700 -0.000 0.000 0.823 368 R N 3.544 124.044 120.500 -0.000 0.000 2.641 368 R HA 0.336 4.676 4.340 -0.000 0.000 0.269 368 R C -1.837 174.463 176.300 -0.000 0.000 1.074 368 R CA -1.172 54.928 56.100 -0.000 0.000 1.133 368 R CB -1.121 29.180 30.300 -0.000 0.000 1.029 368 R HN 0.404 8.674 8.270 -0.000 0.000 0.488 369 P HA 0.156 4.576 4.420 -0.000 0.000 0.268 369 P C -1.040 176.260 177.300 -0.000 0.000 1.205 369 P CA -0.031 63.069 63.100 -0.000 0.000 0.771 369 P CB 1.102 32.802 31.700 -0.000 0.000 0.858 370 S N 0.356 116.056 115.700 -0.000 0.000 2.672 370 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 370 S C -0.980 173.620 174.600 -0.000 0.000 1.171 370 S CA -0.338 57.862 58.200 -0.000 0.000 0.817 370 S CB 1.502 64.702 63.200 -0.000 0.000 1.150 370 S HN 0.396 8.706 8.310 -0.000 0.000 0.478 371 A N 0.882 123.702 122.820 -0.000 0.000 2.709 371 A HA 0.529 4.849 4.320 -0.000 0.000 0.241 371 A C -0.496 177.088 177.584 -0.000 0.000 0.879 371 A CA -0.267 51.770 52.037 -0.000 0.000 1.120 371 A CB -0.541 18.459 19.000 -0.000 0.000 1.226 371 A HN 0.869 9.019 8.150 -0.000 0.000 0.468 372 D N 0.000 120.400 120.400 -0.000 0.000 0.000 372 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 372 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 372 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 372 D HN 0.000 8.370 8.370 -0.000 0.000 0.000